Detailed information for compound 1589700

Basic information

Technical information
  • TDR Targets ID: 1589700
  • Name: 2-methyl-3-(3-methylphenyl)-6-[[3,4,5-trihydr oxy-6-(hydroxymethyl)oxan-2-yl]amino]quinazol in-4-one
  • MW: 427.45 | Formula: C22H25N3O6
  • H donors: 5 H acceptors: 5 LogP: 0.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(Nc2ccc3c(c2)c(=O)n(c(n3)C)c2cccc(c2)C)C(C(C1O)O)O
  • InChi: 1S/C22H25N3O6/c1-11-4-3-5-14(8-11)25-12(2)23-16-7-6-13(9-15(16)22(25)30)24-21-20(29)19(28)18(27)17(10-26)31-21/h3-9,17-21,24,26-29H,10H2,1-2H3
  • InChiKey: FTJUOHLXJJXQOC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-methyl-3-(3-methylphenyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]quinazolin-4-one
  • 2-methyl-3-(3-methylphenyl)-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]amino]-4-quinazolinone
  • 2-methyl-3-(3-methylphenyl)-6-[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)amino]quinazolin-4-one
  • NSC679211
  • NSC679212
  • NCI60_028330
  • NCI60_028331
  • AIDS-161227
  • AIDS161227
  • N-(2-Methyl-3-(3-methylphenyl)-4-oxo-3,4-dihydro-6-quinazolinyl)hexopyranosylamine

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.1408 0.2963 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0048 0.002 0.0025
Echinococcus multilocularis tyrosine protein kinase otk 0.0045 0.0012 0.0014
Brugia malayi protein unc-22 0.004 0.0003 0.0009
Echinococcus granulosus serine:threonine protein kinase PLK1 0.1408 0.2963 0.4241
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.004 0.0003 0.0009
Trypanosoma brucei aurora B kinase 0.0593 0.1199 0.3038
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0045 0.0012 0.0041
Loa Loa (eye worm) hypothetical protein 0.0147 0.0234 0.079
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0048 0.002 0.0018
Echinococcus multilocularis Immunoglobulin 0.0207 0.0365 0.0518
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.1408 0.2963 0.4241
Echinococcus multilocularis 0.0237 0.0429 0.061
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0048 0.002 0.0025
Brugia malayi serine/threonine-protein kinase plk-2 0.1408 0.2963 1
Trichomonas vaginalis CAMK family protein kinase 0.1408 0.2963 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0012 0.0041
Giardia lamblia Kinase, PLK 0.1408 0.2963 1
Schistosoma mansoni cell adhesion molecule 0.0045 0.0012 0.0009
Trichomonas vaginalis CAMK family protein kinase 0.1408 0.2963 1
Trypanosoma brucei polo-like protein kinase 0.1408 0.2963 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.1245 0.261 0.8811
Schistosoma mansoni cell adhesion molecule 0.0048 0.002 0.0018
Schistosoma mansoni cell adhesion molecule 0.0233 0.042 0.0417
Brugia malayi serine/threonine protein kinase 6 0.0593 0.1199 0.4046
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0124 0.0183 0.0259
Loa Loa (eye worm) hypothetical protein 0.0045 0.0012 0.0041
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0237 0.0429 0.5
Loa Loa (eye worm) AUR protein kinase 0.0593 0.1199 0.4046
Mycobacterium leprae putative cytochrome p450 0.0237 0.0429 0.5
Onchocerca volvulus 0.0995 0.2069 0.698
Echinococcus granulosus lachesin 0.0045 0.0012 0.0014
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0045 0.0012 0.0041
Brugia malayi Immunoglobulin I-set domain containing protein 0.004 0.0003 0.0009
Loa Loa (eye worm) hypothetical protein 0.0048 0.002 0.0069
Loa Loa (eye worm) TK/KIN16 protein kinase 0.1245 0.261 0.8811
Brugia malayi Cytochrome P450 family protein 0.0237 0.0429 0.1447
Plasmodium falciparum serine/threonine protein kinase, putative 0.0593 0.1199 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0384 0.0747 0.2521
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0237 0.0429 0.5
Echinococcus granulosus roundabout 2 0.0048 0.002 0.0025
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.1408 0.2963 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0013 0.0043
Brugia malayi hypothetical protein 0.033 0.0629 0.2124
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0207 0.0365 0.0518
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0237 0.0429 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0062 0.005 0.0169
Loa Loa (eye worm) cytochrome P450 0.0237 0.0429 0.1447
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0237 0.0429 0.5
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0045 0.0012 0.0014
Brugia malayi serine/threonine kinase 12 0.0593 0.1199 0.4046
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0237 0.0429 0.5
Brugia malayi Prion-like- 0.0045 0.0012 0.0041
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0593 0.1199 0.1713
Trypanosoma cruzi cytochrome P450, putative 0.0384 0.0747 0.1256
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0237 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.0365 0.123
Schistosoma mansoni septate junction protein 0.0045 0.0012 0.0009
Brugia malayi serine/threonine-protein kinase 6 0.0593 0.1199 0.4046
Echinococcus granulosus aurora kinase A 0.0593 0.1199 0.1713
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0124 0.0183 0.0259
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0237 0.0429 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0207 0.0365 0.0362
Brugia malayi Immunoglobulin I-set domain containing protein 0.0045 0.0012 0.0041
Echinococcus multilocularis hemicentin 1 0.0045 0.0012 0.0014
Brugia malayi Cytochrome P450 family protein 0.0384 0.0747 0.2521
Entamoeba histolytica serine/threonine protein kinase, putative 0.1408 0.2963 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0044 0.001 0.0035
Loa Loa (eye worm) hypothetical protein 0.033 0.0629 0.2124
Echinococcus granulosus defective proboscis extension response 0.0207 0.0365 0.0518
Echinococcus multilocularis roundabout 2 0.0048 0.002 0.0025
Echinococcus multilocularis aurora kinase A 0.0593 0.1199 0.1713
Schistosoma mansoni hypothetical protein 0.0237 0.0429 0.0426
Trichomonas vaginalis CAMK family protein kinase 0.1408 0.2963 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0237 0.0429 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1408 0.2963 0.2961
Leishmania major protein kinase, putative 0.0593 0.1199 0.3038
Loa Loa (eye worm) TK protein kinase 0.0146 0.0233 0.0785
Echinococcus multilocularis Immunoglobulin 0.0207 0.0365 0.0518
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0048 0.002 0.0025
Echinococcus granulosus neuroglian 0.0048 0.002 0.0025
Brugia malayi Immunoglobulin I-set domain containing protein 0.0045 0.0012 0.0041
Brugia malayi Fibronectin type III domain containing protein 0.0211 0.0373 0.1258
Loa Loa (eye worm) CAMK protein kinase 0.004 0.0003 0.0009
Brugia malayi Cytochrome P450 family protein 0.0384 0.0747 0.2521
Schistosoma mansoni titin 0.0045 0.0012 0.0009
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0048 0.002 0.0069
Schistosoma mansoni roundabout 0.0045 0.0012 0.0009
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0237 0.0429 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0237 0.0429 0.5
Schistosoma mansoni nephrin 0.0048 0.002 0.0018
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0237 0.0429 0.5
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0593 0.1199 0.5
Echinococcus granulosus twitchin 0.0244 0.0443 0.0631
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0384 0.0747 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0211 0.0373 0.1258
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0048 0.002 0.0025
Trichomonas vaginalis CAMK family protein kinase 0.1408 0.2963 1
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0045 0.0012 0.0009
Schistosoma mansoni serine/threonine protein kinase 0.0593 0.1199 0.1196
Trichomonas vaginalis CAMK family protein kinase 0.1408 0.2963 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0012 0.0041
Echinococcus multilocularis lachesin 0.0045 0.0012 0.0014
Brugia malayi Immunoglobulin I-set domain containing protein 0.0146 0.0233 0.0785
Brugia malayi cytochrome P450 0.0237 0.0429 0.1447
Echinococcus multilocularis neuroglian 0.0048 0.002 0.0025
Loa Loa (eye worm) CYP4Cod1 0.0384 0.0747 0.2521
Echinococcus granulosus Immunoglobulin 0.0207 0.0365 0.0518
Trypanosoma cruzi polo-like protein kinase, putative 0.1408 0.2963 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0237 0.0429 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0237 0.0429 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0237 0.0429 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0207 0.0365 0.0362
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0593 0.1199 0.1713
Echinococcus granulosus roundabout 2 0.0048 0.002 0.0025
Brugia malayi Immunoglobulin I-set domain containing protein 0.0045 0.0012 0.0041
Loa Loa (eye worm) hypothetical protein 0.0252 0.0461 0.1556
Echinococcus multilocularis neuroglian 0.023 0.0414 0.0589
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0237 0.0429 0.5
Echinococcus granulosus roundabout 2 0.0256 0.0469 0.0668
Brugia malayi Immunoglobulin I-set domain containing protein 0.0045 0.0012 0.0041
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0237 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0012 0.0041
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0237 0.0429 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0593 0.1199 0.3038
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.3266 0.6983 1
Echinococcus granulosus hemicentin 1 0.0045 0.0012 0.0014
Echinococcus multilocularis roundabout 2 0.0048 0.002 0.0025
Loa Loa (eye worm) hypothetical protein 0.0211 0.0373 0.1258
Loa Loa (eye worm) hypothetical protein 0.0211 0.0373 0.1258
Echinococcus multilocularis hemicentin 1 0.0045 0.0012 0.0014
Schistosoma mansoni cytochrome P450 0.0237 0.0429 0.0426
Loa Loa (eye worm) hypothetical protein 0.0208 0.0365 0.1232
Loa Loa (eye worm) AUR protein kinase 0.0593 0.1199 0.4046
Brugia malayi Immunoglobulin I-set domain containing protein 0.0045 0.0012 0.0041
Loa Loa (eye worm) cytochrome P450 family protein 0.0384 0.0747 0.2521
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0048 0.002 0.0025
Brugia malayi Immunoglobulin I-set domain containing protein 0.0048 0.002 0.0069
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0237 0.0429 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.1408 0.2963 1
Echinococcus granulosus tyrosine protein kinase otk 0.0045 0.0012 0.0014
Schistosoma mansoni cell adhesion molecule 0.0048 0.002 0.0018
Leishmania major cytochrome p450-like protein 0.0384 0.0747 0.1256
Brugia malayi Peroxidasin 0.0045 0.0013 0.0043
Onchocerca volvulus Tyrosine kinase homolog 0.1039 0.2163 0.7299
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0124 0.0183 0.0259
Loa Loa (eye worm) hypothetical protein 0.0252 0.0461 0.1556
Loa Loa (eye worm) AUR protein kinase 0.0593 0.1199 0.4046
Brugia malayi Immunoglobulin I-set domain containing protein 0.0048 0.002 0.0069
Onchocerca volvulus Serine\/threonine kinase homolog 0.1408 0.2963 1
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.3266 0.6983 1
Brugia malayi Cytochrome P450 family protein 0.0878 0.1815 0.6125
Schistosoma mansoni vesicular amine transporter 0.0207 0.0365 0.0362
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0229 0.0412 0.0586
Echinococcus granulosus contactin 0.0048 0.002 0.0025
Echinococcus granulosus neuroglian 0.023 0.0414 0.0589
Echinococcus multilocularis roundabout 2 0.0256 0.0469 0.0668
Brugia malayi Immunoglobulin I-set domain containing protein 0.0045 0.0012 0.0041
Loa Loa (eye worm) hypothetical protein 0.0211 0.0373 0.1258
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0044 0.001 0.0011
Brugia malayi Immunoglobulin I-set domain containing protein 0.0048 0.002 0.0069
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0237 0.0429 0.5
Schistosoma mansoni tyrosine kinase 0.0124 0.0183 0.0181
Loa Loa (eye worm) hypothetical protein 0.0045 0.0012 0.0041
Trichomonas vaginalis CAMK family protein kinase 0.1408 0.2963 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.0365 0.123
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0044 0.001 0.0011
Loa Loa (eye worm) hypothetical protein 0.0045 0.0012 0.0041
Echinococcus granulosus cytochrome P450 2K1 0.0237 0.0429 0.061
Toxoplasma gondii aurora kinase 0.0593 0.1199 1
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0045 0.0012 0.0032
Schistosoma mansoni tyrosine kinase 0.0066 0.0058 0.0055
Loa Loa (eye worm) cytochrome P450 family protein 0.0878 0.1815 0.6125
Schistosoma mansoni protein kinase 0.0593 0.1199 0.1196
Schistosoma mansoni neuroglian 0.0048 0.002 0.0018
Echinococcus granulosus peroxidasin 0.0045 0.0013 0.0014
Echinococcus multilocularis peroxidasin 0.0045 0.0013 0.0014
Schistosoma mansoni nephrin 0.0234 0.0422 0.0419
Echinococcus granulosus fibroblast growth factor receptor 4 0.0124 0.0183 0.0259
Trypanosoma cruzi cytochrome P450, putative 0.0384 0.0747 0.1256
Trypanosoma brucei cytochrome P450, putative 0.0384 0.0747 0.1256
Trichomonas vaginalis CAMK family protein kinase 0.1408 0.2963 1
Schistosoma mansoni septate junction protein 0.0045 0.0012 0.0009
Brugia malayi hypothetical protein 0.0211 0.0373 0.1258
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0237 0.0429 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0237 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.0229 0.0412 0.139

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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